(2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide

C21H24ClN3OS — CID 126335040

IUPAC(2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)NN=C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24ClN3OS/c1-16(27-20-9-7-18(22)8-10-20)21(26)24-23-19-11-13-25(14-12-19)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyBZMGZOHWRSFOLV-INIZCTEOSA-N
MW401.96 g/mol
LogP4.59
Rot. Bonds6

About (2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide

(2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 126335040) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is (2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide
PubChem CID126335040
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name(2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)NN=C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24ClN3OS/c1-16(27-20-9-7-18(22)8-10-20)21(26)24-23-19-11-13-25(14-12-19)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyBZMGZOHWRSFOLV-INIZCTEOSA-N
XLogP4.59
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide (CID 126335040) is (2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide is C[C@H](Sc1ccc(Cl)cc1)C(=O)NN=C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is BZMGZOHWRSFOLV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c1-16(27-20-9-7-18(22)8-10-20)21(26)24-23-19-11-13-25(14-12-19)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H,24,26)/t16-/m0/s1.
What are the key properties of (2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide?
(2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 401.96 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 126335040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).